HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 4.863 | 6.612 | 21.884 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.713 | 6.564 | 21.971 | 90.00 | 90.00 | 90.00 | -476.812 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 4.948 | 6.504 | 21.475 | 90.00 | 90.00 | 90.00 | -65941.997 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 4.865 | 6.608 | 21.893 | 90.00 | 90.00 | 90.00 | -476.135 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.672 | 6.563 | 21.831 | 90.00 | 90.00 | 90.00 | -476.780 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.901 | 6.767 | 20.818 | 90.00 | 90.00 | 90.00 | -65941.963 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.743 | 6.712 | 22.166 | 90.00 | 90.00 | 90.00 | -476.076 eV | 0.88% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.